CID 52925243

Ps(14:1(9z)/21:0)

Structural Information

Molecular Formula
C41H78NO10P
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCC)COP(=O)(O)OC[C@@H](C(=O)O)N
InChI
InChI=1S/C41H78NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-31-33-40(44)52-37(35-50-53(47,48)51-36-38(42)41(45)46)34-49-39(43)32-30-28-26-24-22-14-12-10-8-6-4-2/h10,12,37-38H,3-9,11,13-36,42H2,1-2H3,(H,45,46)(H,47,48)/b12-10-/t37-,38+/m1/s1
InChIKey
WMWNJBLHJFHIPH-MDHPHXKSSA-N
Compound name
(2S)-2-amino-3-[[(2R)-2-henicosanoyloxy-3-[(Z)-tetradec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

775.5363 Da
Monoisotopic Mass

10.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 776.54358 283.5
[M+Na]+ 798.52552 285.6
[M-H]- 774.52902 278.4
[M+NH4]+ 793.57012 290.5
[M+K]+ 814.49946 288.1
[M+H-H2O]+ 758.53356 273.6
[M+HCOO]- 820.53450 277.0
[M+CH3COO]- 834.55015 291.5
[M+Na-2H]- 796.51097 262.1
[M]+ 775.53575 280.8
[M]- 775.53685 280.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.